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	hartrees
Energy at 0K	-156.935837
Energy at 298.15K	-156.944353
Nuclear repulsion energy	121.461398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3056	25.84
2	A	3119	3010	29.00
3	A	3111	3002	32.61
4	A	3100	2991	21.17
5	A	3050	2943	24.08
6	A	3043	2936	29.85
7	A	3025	2919	14.86
8	A	2959	2855	38.16
9	A	2941	2838	26.01
10	A	1571	1516	4.58
11	A	1566	1511	7.14
12	A	1556	1501	6.55
13	A	1544	1490	8.06
14	A	1534	1480	1.50
15	A	1462	1411	0.90
16	A	1459	1408	9.31
17	A	1411	1361	0.72
18	A	1353	1305	5.39
19	A	1314	1268	0.11
20	A	1203	1160	0.78
21	A	1124	1085	0.23
22	A	1105	1066	0.68
23	A	1035	998	6.15
24	A	1017	981	3.18
25	A	992	957	1.73
26	A	846	816	0.30
27	A	791	763	2.70
28	A	433	418	0.21
29	A	392	378	24.75
30	A	266	256	2.27
31	A	232	224	0.13
32	A	111	107	0.06
33	A	61	59	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.990	-0.043	-0.080
H2	2.062	-0.812	-0.862
H3	2.679	0.771	-0.333
H4	2.360	-0.507	0.853
C5	0.580	0.448	0.064
H6	0.409	1.470	0.392
C7	-0.571	-0.516	0.109
H8	-0.586	-1.049	1.079
H9	-0.430	-1.293	-0.657
C10	-1.941	0.173	-0.097
H11	-2.107	0.932	0.676
H12	-1.976	0.667	-1.074
H13	-2.758	-0.554	-0.044

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0988	1.0956	1.1055	1.5003	2.2395	2.6118	2.9981	2.7839	3.9378	4.2796	4.1505	4.7761
H2	1.0988		1.7792	1.7675	2.1542	3.0846	2.8223	3.2912	2.5457	4.1932	4.7741	4.3056	4.8958
H3	1.0956	1.7792		1.7716	2.1599	2.4833	3.5232	3.9946	3.7449	4.6644	4.8938	4.7148	5.6034
H4	1.1055	1.7675	1.7716		2.1686	2.8157	3.0247	3.0037	3.2683	4.4575	4.6969	4.8884	5.1968
C5	1.5003	2.1542	2.1599	2.1686		1.0873	1.5022	2.1514	2.1377	2.5415	2.7986	2.8069	3.4872
H6	2.2395	3.0846	2.4833	2.8157	1.0873		2.2327	2.7938	3.0723	2.7286	2.5887	2.9130	3.7842
C7	2.6118	2.8223	3.5232	3.0247	1.5022	2.2327		1.1068	1.1005	1.5472	2.1856	2.1843	2.1925
H8	2.9981	3.2912	3.9946	3.0037	2.1514	2.7938	1.1068		1.7599	2.1713	2.5302	3.0841	2.4953
H9	2.7839	2.5457	3.7449	3.2683	2.1377	3.0723	1.1005	1.7599		2.1792	3.0893	2.5309	2.5186
C10	3.9378	4.1932	4.6644	4.4575	2.5415	2.7286	1.5472	2.1713	2.1792		1.0962	1.0951	1.0953
H11	4.2796	4.7741	4.8938	4.6969	2.7986	2.5887	2.1856	2.5302	3.0893	1.0962		1.7755	1.7757
H12	4.1505	4.3056	4.7148	4.8884	2.8069	2.9130	2.1843	3.0841	2.5309	1.0951	1.7755		1.7784
H13	4.7761	4.8958	5.6034	5.1968	3.4872	3.7842	2.1925	2.4953	2.5186	1.0953	1.7757	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	119.006	C1	C5	C7	120.893
H2	C1	H3	108.346	H2	C1	H4	106.611
H2	C1	C5	111.012	H3	C1	H4	107.203
H3	C1	C5	111.674	H4	C1	C5	111.759
C5	C7	H8	110.179	C5	C7	H9	109.470
C5	C7	C10	112.903	H6	C5	C7	118.248
C7	C10	H11	110.385	C7	C10	H12	110.342
C7	C10	H13	110.981	H8	C7	H9	105.749
H8	C7	C10	108.659	H9	C7	C10	109.629
H11	C10	H12	108.240	H11	C10	H13	108.246
H12	C10	H13	108.565

All results from a given calculation for CH₃CHCH₂CH₃ (2-Butyl radical)

using model chemistry: B3LYP/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken	ESP
1	C	-0.602	-0.454
2	H	0.194	0.131
3	H	0.196	0.140
4	H	0.195	0.132
5	C	-0.129	-0.096
6	H	0.172	0.099
7	C	-0.426	0.017
8	H	0.194	0.046
9	H	0.192	0.059
10	C	-0.549	-0.383
11	H	0.186	0.106
12	H	0.193	0.098
13	H	0.185	0.104

	x	y	z	Total
	0.074	-0.145	0.174	0.239
CHELPG
AIM
ESP	0.086	-0.168	0.163	0.250

	x	y	z
x	7.133	0.049	-0.067
y	0.049	5.800	0.095
z	-0.067	0.095	4.977

<r²>	117.262
(<r²>)^1/2	10.829

All results from a given calculation for CH3CHCH2CH3 (2-Butyl radical)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for CH₃CHCH₂CH₃ (2-Butyl radical)